Compound Detail
CHEMBL4587072
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COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CCSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
Basic Information
| ChEMBL ID | CHEMBL4587072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMRWGQMUQMIVFX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
727.8
MW (Da)
7.79
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.36 | 5.36 | 4350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 410.0 | nM | 6.39 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 30503936 |
| A549 | IC50 | = | 1630.0 | nM | 5.79 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30503936 |
| MDA-MB-231 | IC50 | = | 4350.0 | nM | 5.36 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30503936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503936 | 10.1016/j.ejmech.2018.11.057 | Hepatocyte growth factor receptor | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | A549 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | HT-29 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine